Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
}})
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| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = COC(=O)C(C(F)(F)O)(F)F theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79674
Use id=% instead of esmiles to print other entries.
mformula = C4F4H4O3
iupac = methyl 2,2,3,3-tetrafluoro-3-hydroxypropanoate
PubChem = 89372209
PubChem LCSS = 89372209
synonyms = SCHEMBL14569119
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 79674
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-501135-2024-4-9-18:37:27 (download)
lumo-restricted.cube-501135-2024-4-9-18:37:27 (download)
dft-pbe-183505.cosmo.xyz-501135-2024-4-9-18:37:27 (download)
mo_orbital_nwchemarrows-2024-9-27-0-20-185954.out-271487-2024-9-27-4:38:42 (download)
image_resset: api/image_reset/79674
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 685.400000 seconds (0 days 0 hours 11 minutes 25 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79674
iupac = methyl 2,2,3,3-tetrafluoro-3-hydroxypropanoate
mformula = C4F4H4O3
inchi = InChI=1S/C4H4F4O3/c1-11-2(9)3(5,6)4(7,8)10/h10H,1H3
inchikey = AGDFRRPDCJWWDK-UHFFFAOYSA-N
esmiles = COC(=O)C(C(F)(F)O)(F)F theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -779.366294 Hartrees
enthalpy correct.= 0.099929 Hartrees
entropy = 109.440 cal/mol-K
solvation energy = -8.782 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.398 kcal/mol
Honig cavity dispersion = 7.691 kcal/mol
ASA solvent accesible surface area = 307.645 Angstrom2
ASA solvent accesible volume = 287.430 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 15
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.45060
2 Stretch C1 H12 1.09268
3 Stretch C1 H13 1.09628
4 Stretch C1 H14 1.09638
5 Stretch O2 C3 1.33997
6 Stretch C3 O4 1.20911
7 Stretch C3 C5 1.55479
8 Stretch C5 F6 1.36332
9 Stretch C5 F7 1.35953
10 Stretch C5 C8 1.55982
11 Stretch C8 F9 1.37247
12 Stretch C8 F10 1.37183
13 Stretch C8 O11 1.35827
14 Stretch O11 H15 0.97503
15 Bend O2 C1 H12 105.17405
16 Bend O2 C1 H13 110.04775
17 Bend O2 C1 H14 110.01713
18 Bend H12 C1 H13 111.01649
19 Bend H12 C1 H14 111.10562
20 Bend H13 C1 H14 109.41490
21 Bend C1 O2 C3 114.25960
22 Bend O2 C3 O4 126.84671
23 Bend O2 C3 C5 110.89510
24 Bend O4 C3 C5 122.25505
25 Bend C3 C5 F6 111.47676
26 Bend C3 C5 F7 108.40248
27 Bend C3 C5 C8 112.55984
28 Bend F6 C5 F7 108.40685
29 Bend F6 C5 C8 107.99641
30 Bend F7 C5 C8 107.86143
31 Bend C5 C8 F9 108.90329
32 Bend C5 C8 F10 109.24443
33 Bend C5 C8 O11 109.24222
34 Bend F9 C8 F10 105.83399
35 Bend F9 C8 O11 111.76934
36 Bend F10 C8 O11 111.75220
37 Bend C8 O11 H15 108.31608
38 Dihedral C1 O2 C3 O4 -0.83073
39 Dihedral C1 O2 C3 C5 178.53124
40 Dihedral O2 C3 C5 F6 23.81414
41 Dihedral O2 C3 C5 F7 143.05684
42 Dihedral O2 C3 C5 C8 -97.71765
43 Dihedral C3 O2 C1 H12 -178.93732
44 Dihedral C3 O2 C1 H13 61.42406
45 Dihedral C3 O2 C1 H14 -59.20904
46 Dihedral C3 C5 C8 F9 179.24172
47 Dihedral C3 C5 C8 F10 -65.60612
48 Dihedral C3 C5 C8 O11 56.91524
49 Dihedral O4 C3 C5 F6 -156.78960
50 Dihedral O4 C3 C5 F7 -37.54690
51 Dihedral O4 C3 C5 C8 81.67860
52 Dihedral C5 C8 O11 H15 177.35861
53 Dihedral F6 C5 C8 F9 55.75040
54 Dihedral F6 C5 C8 F10 170.90256
55 Dihedral F6 C5 C8 O11 -66.57609
56 Dihedral F7 C5 C8 F9 -61.21811
57 Dihedral F7 C5 C8 F10 53.93406
58 Dihedral F7 C5 C8 O11 176.45541
59 Dihedral F9 C8 O11 H15 56.76863
60 Dihedral F10 C8 O11 H15 -61.63439
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79674
iupac = methyl 2,2,3,3-tetrafluoro-3-hydroxypropanoate
mformula = C4F4H4O3
InChI = InChI=1S/C4H4F4O3/c1-11-2(9)3(5,6)4(7,8)10/h10H,1H3
smiles = COC(=O)C(C(F)(F)O)(F)F
esmiles = COC(=O)C(C(F)(F)O)(F)F theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.99 eV
---- ----
--- -- ---
---- ----
--- -- ---
---- ----
---- ----
-- -- -- -
--- -- ---
----------
--- -- ---
----------
- - - - --
- - - - --
6 - - - -
8 - - - -
8 - - - -
6 - - - -
- - - - --
6 - - - -
- - - - --
--- -- ---
--- -- ---
-- -- -- -
-- -- -- -
- - - - --
7 - - - -
7 - - - -
8 - - - -
12 - - - -
8 - - - -
13 - - - -
11 - - - -
7 - - - -
---------- LUMO= -2.51 eV
HOMO= -7.58 eV ++ ++ ++ +
8 + + + +
+ + + + ++
++ ++ ++ +
+++ ++ +++
++++++++++
++++++++++
++++ ++++
++++++++++
++++ ++++
-32.93 eV ++++ ++++
}})
spin eig occ ---------------------------- restricted -32.93 2.00 restricted -32.37 2.00 restricted -31.14 2.00 restricted -30.85 2.00 restricted -28.76 2.00 restricted -27.55 2.00 restricted -26.65 2.00 restricted -20.30 2.00 restricted -18.79 2.00 restricted -17.19 2.00 restricted -15.74 2.00 restricted -15.57 2.00 restricted -15.05 2.00 restricted -14.64 2.00 restricted -14.36 2.00 restricted -14.11 2.00 restricted -12.60 2.00 restricted -12.48 2.00 restricted -11.91 2.00 restricted -11.70 2.00 restricted -11.52 2.00 restricted -11.05 2.00 restricted -10.93 2.00 restricted -10.75 2.00 restricted -10.52 2.00 restricted -10.34 2.00 restricted -10.14 2.00 restricted -9.99 2.00 restricted -9.53 2.00 restricted -9.15 2.00 restricted -8.67 2.00 restricted -8.19 2.00 restricted -7.58 2.00 restricted -2.51 0.00 restricted -0.54 0.00 restricted -0.31 0.00 restricted 0.05 0.00 restricted 0.22 0.00 restricted 0.60 0.00 restricted 0.69 0.00 restricted 0.83 0.00 restricted 1.35 0.00 restricted 1.51 0.00 restricted 1.72 0.00 restricted 1.77 0.00 restricted 1.99 0.00 restricted 2.11 0.00 restricted 2.40 0.00 restricted 2.49 0.00 restricted 2.51 0.00 restricted 2.78 0.00 restricted 2.84 0.00 restricted 3.14 0.00 restricted 3.29 0.00 restricted 3.37 0.00 restricted 3.55 0.00 restricted 3.71 0.00 restricted 3.83 0.00 restricted 4.07 0.00 restricted 4.20 0.00 restricted 4.44 0.00 restricted 4.51 0.00 restricted 4.74 0.00 restricted 4.81 0.00 restricted 5.14 0.00 restricted 5.28 0.00 restricted 5.89 0.00 restricted 6.10 0.00 restricted 6.20 0.00 restricted 6.41 0.00 restricted 6.74 0.00 restricted 6.96 0.00 restricted 7.03 0.00 restricted 7.39 0.00 restricted 7.53 0.00 restricted 7.61 0.00 restricted 7.91 0.00 restricted 8.00 0.00 restricted 8.28 0.00 restricted 8.50 0.00 restricted 8.67 0.00 restricted 8.77 0.00 restricted 8.89 0.00 restricted 9.04 0.00 restricted 9.21 0.00 restricted 9.44 0.00 restricted 9.80 0.00 restricted 9.88 0.00 restricted 10.34 0.00 restricted 10.64 0.00 restricted 10.83 0.00 restricted 10.92 0.00 restricted 11.16 0.00 restricted 11.49 0.00 restricted 11.60 0.00 restricted 11.94 0.00 restricted 12.30 0.00 restricted 12.54 0.00 restricted 13.05 0.00 restricted 13.34 0.00 restricted 13.74 0.00 restricted 14.04 0.00 restricted 14.36 0.00 restricted 14.49 0.00 restricted 15.04 0.00 restricted 15.19 0.00 restricted 15.34 0.00 restricted 16.07 0.00 restricted 16.74 0.00 restricted 16.76 0.00 restricted 17.03 0.00 restricted 17.17 0.00 restricted 17.70 0.00 restricted 18.13 0.00 restricted 18.74 0.00 restricted 19.30 0.00 restricted 19.77 0.00 restricted 20.32 0.00 restricted 21.21 0.00 restricted 21.34 0.00 restricted 21.91 0.00 restricted 22.22 0.00 restricted 22.86 0.00 restricted 23.85 0.00 restricted 24.48 0.00 restricted 25.35 0.00 restricted 26.49 0.00 restricted 26.85 0.00 restricted 27.13 0.00 restricted 27.65 0.00 restricted 27.67 0.00 restricted 27.96 0.00 restricted 28.09 0.00 restricted 28.42 0.00 restricted 28.67 0.00 restricted 29.00 0.00 restricted 29.17 0.00 restricted 30.00 0.00 restricted 30.30 0.00 restricted 30.60 0.00 restricted 30.78 0.00 restricted 31.60 0.00 restricted 32.12 0.00 restricted 32.35 0.00 restricted 32.90 0.00 restricted 33.38 0.00 restricted 33.47 0.00 restricted 33.84 0.00 restricted 34.05 0.00 restricted 34.38 0.00 restricted 34.47 0.00 restricted 34.98 0.00 restricted 35.14 0.00 restricted 35.49 0.00 restricted 35.92 0.00 restricted 35.95 0.00 restricted 36.47 0.00 restricted 36.72 0.00 restricted 36.75 0.00 restricted 36.97 0.00 restricted 37.21 0.00 restricted 37.31 0.00 restricted 37.51 0.00 restricted 37.84 0.00 restricted 38.16 0.00 restricted 38.68 0.00 restricted 39.19 0.00 restricted 39.36 0.00 restricted 39.51 0.00 restricted 39.81 0.00 restricted 40.23 0.00 restricted 40.54 0.00 restricted 41.17 0.00 restricted 41.82 0.00 restricted 41.90 0.00 restricted 42.25 0.00 restricted 42.42 0.00 restricted 43.27 0.00 restricted 43.87 0.00 restricted 44.27 0.00 restricted 44.94 0.00 restricted 46.96 0.00 restricted 48.09 0.00 restricted 48.22 0.00 restricted 49.24 0.00 restricted 50.63 0.00 restricted 51.95 0.00 restricted 52.25 0.00 restricted 52.73 0.00 restricted 53.40 0.00 restricted 53.57 0.00 restricted 54.02 0.00 restricted 54.73 0.00 restricted 55.67 0.00 restricted 57.19 0.00 restricted 58.24 0.00 restricted 59.27 0.00 restricted 59.52 0.00 restricted 59.96 0.00 restricted 60.80 0.00 restricted 61.93 0.00 restricted 62.85 0.00 restricted 63.54 0.00 restricted 64.45 0.00 restricted 66.46 0.00 restricted 66.52 0.00 restricted 67.27 0.00 restricted 67.99 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 45 Total number of negative frequencies = 0 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 39.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 38.84 13.85 39.00 50.00 38.37 13.37 39.00 100.00 37.85 12.85 39.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 54.869 kcal/mol ( 0.087440) vibrational contribution to enthalpy correction = 60.337 kcal/mol ( 0.096154) vibrational contribution to Entropy = 38.031 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
}})
}})
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.096092 kcal/mol ( 60.299 kcal/mol)
- model vibrational DOS enthalpy correction = 0.096262 kcal/mol ( 60.405 kcal/mol)
- vibrational DOS Entropy = 0.000062 ( 39.147 cal/mol-k)
- model vibrational DOS Entropy = 0.000063 ( 39.558 cal/mol-k)
- original gas Energy = -779.366294 (-489059.730 kcal/mol)
- original gas Enthalpy = -779.266365 (-488997.023 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -779.266427 (-488997.062 kcal/mol, delta= -0.039)
- model DOS gas Enthalpy = -779.266257 (-488996.955 kcal/mol, delta= 0.068)
- original gas Entropy = 0.000174 ( 109.440 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000176 ( 110.556 cal/mol-k,delta= 1.116)
- model DOS gas Entropy = 0.000177 ( 110.967 cal/mol-k,delta= 1.527)
- original gas Free Energy = -779.318364 (-489029.653 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -779.318956 (-489030.024 kcal/mol, delta= -0.371)
- model DOS gas Free Energy = -779.318981 (-489030.040 kcal/mol, delta= -0.387)
- original sol Free Energy = -779.332359 (-489038.434 kcal/mol)
- unadjusted DOS sol Free Energy = -779.332950 (-489038.806 kcal/mol)
- model DOS sol Free Energy = -779.332976 (-489038.822 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.095690 kcal/mol ( 60.047 kcal/mol)
- model vibrational DOS enthalpy correction = 0.096371 kcal/mol ( 60.474 kcal/mol)
- vibrational DOS Entropy = 0.000056 ( 34.882 cal/mol-k)
- model vibrational DOS Entropy = 0.000058 ( 36.375 cal/mol-k)
- original gas Energy = -779.366294 (-489059.730 kcal/mol)
- original gas Enthalpy = -779.266365 (-488997.023 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -779.266829 (-488997.314 kcal/mol, delta= -0.291)
- model DOS gas Enthalpy = -779.266148 (-488996.887 kcal/mol, delta= 0.136)
- original gas Entropy = 0.000174 ( 109.440 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000169 ( 106.292 cal/mol-k,delta= -3.148)
- model DOS gas Entropy = 0.000172 ( 107.784 cal/mol-k,delta= -1.656)
- original gas Free Energy = -779.318364 (-489029.653 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -779.317332 (-489029.005 kcal/mol, delta= 0.648)
- model DOS gas Free Energy = -779.317360 (-489029.023 kcal/mol, delta= 0.630)
- original sol Free Energy = -779.332359 (-489038.434 kcal/mol)
- unadjusted DOS sol Free Energy = -779.331326 (-489037.787 kcal/mol)
- model DOS sol Free Energy = -779.331355 (-489037.805 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.095402 kcal/mol ( 59.866 kcal/mol)
- model vibrational DOS enthalpy correction = 0.096662 kcal/mol ( 60.656 kcal/mol)
- vibrational DOS Entropy = 0.000052 ( 32.828 cal/mol-k)
- model vibrational DOS Entropy = 0.000057 ( 35.458 cal/mol-k)
- original gas Energy = -779.366294 (-489059.730 kcal/mol)
- original gas Enthalpy = -779.266365 (-488997.023 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -779.267117 (-488997.495 kcal/mol, delta= -0.472)
- model DOS gas Enthalpy = -779.265857 (-488996.704 kcal/mol, delta= 0.319)
- original gas Entropy = 0.000174 ( 109.440 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000166 ( 104.238 cal/mol-k,delta= -5.202)
- model DOS gas Entropy = 0.000170 ( 106.867 cal/mol-k,delta= -2.573)
- original gas Free Energy = -779.318364 (-489029.653 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -779.316644 (-489028.573 kcal/mol, delta= 1.079)
- model DOS gas Free Energy = -779.316633 (-489028.567 kcal/mol, delta= 1.086)
- original sol Free Energy = -779.332359 (-489038.434 kcal/mol)
- unadjusted DOS sol Free Energy = -779.330639 (-489037.355 kcal/mol)
- model DOS sol Free Energy = -779.330628 (-489037.349 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.153
2 -0.000 0.237
3 -0.000 0.123
4 0.000 0.056
5 0.000 0.352
6 0.000 0.142
7 9.980 0.469
8 47.620 0.045
9 96.420 0.208
10 115.870 0.026
11 187.070 0.172
12 198.170 0.383
13 217.880 0.150
14 256.220 15.816
15 278.390 3.022
16 304.260 2.205
17 324.140 2.230
18 350.570 1.843
19 368.410 0.961
20 478.560 2.637
21 528.400 3.442
22 557.680 6.220
23 572.450 1.043
24 694.960 9.029
25 718.450 1.981
26 796.530 5.146
27 920.770 8.347
28 970.890 26.659
29 1047.400 59.288
30 1077.690 15.366
31 1119.860 29.406
32 1129.800 0.169
33 1145.240 34.691
34 1170.650 9.818
35 1184.180 49.278
36 1248.540 58.838
37 1385.720 12.938
38 1424.380 6.724
39 1434.150 2.825
40 1442.940 1.816
41 1770.940 48.389
42 2998.910 5.115
43 3066.750 3.455
44 3104.570 3.223
45 3654.460 15.563
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = AGDFRRPDCJWWDK-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20275 -25.987 -23.895 -22.237 -24.788 -47.025 AB + C --> AC + B "COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
18123 -25.161 -23.333 -21.801 -18.405 -40.207 AB + C --> AC + B "COC(=O)C(F)(F)C(F)(F)F theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)O theory{ccsd(t)} + [F-] theory{ccsd(t)}"
17803 -29.928 -27.958 -27.092 0.000 -27.092 AB + C --> AC + B "COC(=O)C(F)(F)C(F)(F)F theory{pspw} + [OH-] theory{pspw} --> COC(=O)C(F)(F)C(F)(F)O theory{pspw} + [F-] theory{pspw}"
17698 -28.343 -26.378 -25.326 0.000 -25.326 AB + C --> AC + B "COC(=O)C(F)(F)C(F)(F)F theory{pspw4} + [OH-] theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)O theory{pspw4} + [F-] theory{pspw4}"
17694 -26.081 -24.271 -22.833 -18.357 -41.190 AB + C --> AC + B "COC(=O)C(F)(F)C(F)(F)F xc{pbe0} + [OH-] xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)O xc{pbe0} + [F-] xc{pbe0}"
17693 -25.987 -23.896 -22.237 -18.938 -41.175 AB + C --> AC + B "COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
17692 -25.407 -23.579 -22.048 -18.405 -40.453 AB + C --> AC + B "COC(=O)C(F)(F)C(F)(F)F xc{b3lyp} + [OH-] xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)O xc{b3lyp} + [F-] xc{b3lyp}"
17691 -24.574 -22.852 -21.131 -18.007 -39.139 AB + C --> AC + B "COC(=O)C(F)(F)C(F)(F)F xc{pbe} + [OH-] xc{pbe} --> COC(=O)C(F)(F)C(F)(F)O xc{pbe} + [F-] xc{pbe}"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
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